chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate)

C38H24CrF6N6O6S2 — CID 139137425

IUPACchromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2CHF3O3S.Cr/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3,4)8(5,6)7;/h3*1-8H;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyRMKHLGXXDWZLTL-UHFFFAOYSA-L
MW890.76 g/mol
LogP8.45
Rot. Bonds

About chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate)

chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate) (PubChem CID 139137425) has the molecular formula C38H24CrF6N6O6S2 and a molecular weight of 890.76 g/mol. Its IUPAC name is chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namechromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate)
PubChem CID139137425
Molecular FormulaC38H24CrF6N6O6S2
Molecular Weight890.76 g/mol
Exact Mass890.05
IUPAC Namechromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2CHF3O3S.Cr/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3,4)8(5,6)7;/h3*1-8H;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyRMKHLGXXDWZLTL-UHFFFAOYSA-L
XLogP8.45
TPSA191.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.76
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
The IUPAC name of chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate) (CID 139137425) is chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate).
What is the SMILES notation for chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
The canonical SMILES for chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
The InChIKey is RMKHLGXXDWZLTL-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H8N2.2CHF3O3S.Cr/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3,4)8(5,6)7;/h3*1-8H;2*(H,5,6,7);/q;;;;;+2/p-2.
What are the key properties of chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate) has a molecular weight of 890.76 g/mol, XLogP of 8.45, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(2+);tris(1,10-phenanthroline);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139137425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).